3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide

C12H10Cl3N3O4S2 — CID 31064906

IUPAC3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NNc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C12H10Cl3N3O4S2/c13-7-4-10(14)12(11(15)5-7)17-18-24(21,22)9-3-1-2-8(6-9)23(16,19)20/h1-6,17-18H,(H2,16,19,20)
InChIKeyHWTIPLKXQZZGNM-UHFFFAOYSA-N
MW430.72 g/mol
LogP2.60
Rot. Bonds5

About 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide

3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide (PubChem CID 31064906) has the molecular formula C12H10Cl3N3O4S2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide
PubChem CID31064906
Molecular FormulaC12H10Cl3N3O4S2
Molecular Weight430.72 g/mol
Exact Mass428.92
IUPAC Name3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NNc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C12H10Cl3N3O4S2/c13-7-4-10(14)12(11(15)5-7)17-18-24(21,22)9-3-1-2-8(6-9)23(16,19)20/h1-6,17-18H,(H2,16,19,20)
InChIKeyHWTIPLKXQZZGNM-UHFFFAOYSA-N
XLogP2.60
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.72
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide?
The IUPAC name of 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide (CID 31064906) is 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide.
What is the SMILES notation for 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide?
The canonical SMILES for 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)NNc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide?
The InChIKey is HWTIPLKXQZZGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O4S2/c13-7-4-10(14)12(11(15)5-7)17-18-24(21,22)9-3-1-2-8(6-9)23(16,19)20/h1-6,17-18H,(H2,16,19,20).
What are the key properties of 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide?
3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide has a molecular weight of 430.72 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trichloroanilino)sulfamoyl]benzenesulfonamide is sourced from PubChem (CID 31064906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).